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高压下金属Ba的结构稳定性以及热动力学的第一原理研究

周大伟 卢成 李根全 宋金璠 宋玉玲 包刚

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高压下金属Ba的结构稳定性以及热动力学的第一原理研究

周大伟, 卢成, 李根全, 宋金璠, 宋玉玲, 包刚

First principles investigations of the structural stability and thermal dynamical properties of metal Ba under high pressure

Zhou Da-Wei, Lu Cheng, Li Gen-Quan, Song Jin-Fan, Song Yu-Ling, Bao Gang
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  • 采用第一原理方法计算了高压下金属Ba的三个高压相 Ba-I, Ba-Ⅱ和Ba-V的稳定性及热动力学性质.结果表明, Ba的三个高压相在0 K时在其压力范围内都是动力学和力学稳定的;但随压力增加, Ba-I 和Ba-Ⅱ 的声子谱频率出现异常"软化",而Ba-V则出现"硬化".虽然 Ba-Ⅱ 和 Ba-V 同为六方密堆(hcp)结构,计算表明它们在高压下表现出了不同的弹性各向异性.计算同时发现 Ba-Ⅱ 在更高的压力下仍满足力学稳定条件,但声子谱有虚频存在, 表明动力学失稳是Ba-Ⅱ在压力下向Ba-I!V相转变的原因. 计算和比较了同为六方密堆(hcp)结构的Ba-Ⅱ和Ba-V在高压下的声速、 德拜温度、体模量、剪切模量等力学和热学性质, 展现了金属Ba在压力下的稳定机制和热动力学性质.
    The stabilities and the thermal dynamical properties of the three high-pressure phases of Ba (Ba-I, Ba-Ⅱ and Ba-V ) are investigated systemically by first principles method. Our results show that all the three phase meet the criteria of mechanical and dynamical stabilities at 0 K. With pressure increasing, the phonon frequencies in Ba-I and Ba-Ⅱ phases become softened, whereas the Ba-V phase exhibits the hardening of phonon frequencies. Although both Ba-Ⅱ and Ba-V phase are the same hcp structures, they show different elastic anisotropies under high pressure. We also find that Ba-Ⅱ phase at higher pressure still meets the mechanical stability criterion, but does not meet the dynamical stability criterion. The absence of dynamical stability may be the reason for the transition from Ba-Ⅱ phase to Ba-I!V phase. We also calculate and make comparisons of sound velocity, Debye temperature, bulk modulus and shear modulus etc between Ba-Ⅱ and Ba-V phases, showing that Ba possesses the thermal dynamical properties under high pressure.
    • 基金项目: 国家自然科学基金(批准号: 11164020)、 博士后科学基金(批准号: 20110491317)、河南省科技厅自然科学基金(批准号: 102300410209, 112300410112, 112300410121, 112300410187)、河南省教育厅自然科学基金(批准号: 2011B140015, 2010B140012)、河南省高等教育教学改革研究项目(批准号: 2012SJGLX233) 和南阳师范学院科研基金(批准号: ZX2010011, ZX2012018)资助的课题.
    • Funds: Projected supported by the National Natural Science Foundation of China (Grant No. 11164020), China Postdoctoral Science Foundation Funded Project (Grant No. 20110491317), Natural Science Foundation of Science and Technology Department of Henan Province, China (Grant Nos. 102300410209, 112300410112, 112300410121, 112300410187), Natural Science Foundation of Education Department of Henan Province, China (Grant Nos. 2011B140015, 2010B140012), the Higher Education Reform of Henan Province, China (Grant No. 2012SJGLX233), and the Nanyang Normal University Science Foundation, China (Grant Nos. ZX20100011, ZX2012018).
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    Sinko G V, Smirnow N A 2002 J. Phys.: Condens. Matter 14 6989

    [37]

    Anderson O L 1963 J. Phys. Chem. Solids 24 909

    [38]

    Schreiber E, Anderson O L, Soga N 1973 Elastic Constants and Their Measurements (NewYork: McGraw-Hill)

    [39]

    Hill R 1952 Phys. Soc. London 65 350

    [40]

    Deng X H, Lu W, Hu Y M, Gu H S 2009 Physica B 404 1218

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    Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J, Eriksson O 1998 J. Appl. Phys. 84 4891

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    Lindemann F R 1910 Z. Phys. 11 609

  • [1]

    Zeng W X, Heinez V, Jepseny O 1997 J. Phys.: Condens. Matter 9 3489

    [2]

    Skriver H L 1982 Phys. Rev. Lett. 49 1768

    [3]

    Skriver H L 1985 Phys. Rev. B 31 1909

    [4]

    Moriarty J A 1986 Phys. Rev. B 34 6738

    [5]

    Olijnyk H, Holzapfel W B 1984 Phys. Lett. A 100 191

    [6]

    Kenichi T 1994 Phys. Rev. B 50 16238

    [7]

    Buzea C, Robbie K 2005 Supercond. Sci. Technol. 18 R1

    [8]

    Tian F B, Wang J H, He Z, Ma Y M, Wang L C, Cui T, Chen C B, Liu B B, Zou G T 2008 Phys. Rev. B 78 235431

    [9]

    Jin X L, Meng X, He Z, Ma Y M, Liu B B, Cui T, Zou G T, Mao H K 2010 Proc. Natl. Acad. Sci. USA 107 9969

    [10]

    Xu Y, Tse J S, Oganov A R, Cui T, Wang H, Ma Y M, Zou G T 2009 Phys. Rev. B 79 144110

    [11]

    Gao G Y, Oganov A R, Bergara A, Martinez-Canales M, Cui T, Iitaka T, Ma Y M, Zou G T 2008 Phys. Rev. Lett. 101 107002

    [12]

    Gao G Y, Oganov A R, Li P F, Li Z W, Wang H, Cui T, Ma Y M, Bergara A, Lyakhov A O, Iitaka T, Zou G T 2010 Proc. Natl. Acad. Sci. USA 107 1317

    [13]

    Li Y W, Gao G Y, Xie Y, Ma Y M, Cui T, Zou G T 2010 Proc. Natl. Acad. Sci. USA 107 15708

    [14]

    Moodenbaugh A R, Wittig J 1973 J. Low Temperat. Phys. 10 203

    [15]

    Dunn K J, Bundy F P 1982 Phys. Rev. B 25 194

    [16]

    Witting J, Matthias B T 1969 Phys. Rev. Lett. 22 634

    [17]

    Dunn K J, Bundy F P 1981 Phys. Rev. B 24 1643

    [18]

    Sakata M, Nakamoto Y, Shimizu K, Matsuoka T, Ohishi Y 2011 Phys. Rev. B 83 220512(R)

    [19]

    Zheng H F 2002 J. Phys.: Condens. Matter 14 5129

    [20]

    Jona F, Marcus P M 2006 J. Phys.: Condens. Matter 18 4623

    [21]

    Belger D, Hüsges Z, Voloshina E, Paulus B 2010 J. Phys.: Condens. Matter 22 275504

    [22]

    Jona F, Marcus P M 2008 Europhys. Lett. 74 83

    [23]

    Baroni S, Dal Corso A, de Gironcoli S, Giannozzi P, Cavazzoni C, Ballabio G, Scandolo S, Chiarotti G, Focher P, Pasquarello A, Laasonen K, Trave A, Car R, Marzari N, Kokalj A 2011 http: // www. pwscf. org/ [2011. 11. 19]

    [24]

    Troullier N, Martins J L 1991 Phys. Rev. B 43 1993

    [25]

    Perdew P J, Chevary A J , Vosko H S, Jackson A K, Pedersen R M, Singh J D, Fiolhais 1992 Phys. Rev. B 46 6671

    [26]

    Monnkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [27]

    Nielsen O H, Martin R M 1985 Phys. Rev. B 32 3792

    [28]

    Milman V, Warren M C 2001 J. Phys.: Condens. Matter 13 241

    [29]

    Sinpko G V, Smirnow N A 2002 J. Phys.: Condens. Matter 14 6989

    [30]

    Nelmes R J, Allan D R, McMahon M I, Belmonte S A 1999 Phys. Rev. Lett. 83 4081

    [31]

    Reed S K, Ackland G 2000 J. Phys. Rev. Lett. 84 5580

    [32]

    Liu Z M, Cui T, Ma Y M, Liu B B, Zou G T 2007 Acta Phys. Sin. 56 4877 (in Chinese) [刘志明, 崔田, 马琰铭, 刘冰冰, 邹广田 2005 物理学报 56 4877]

    [33]

    Yuan P F, Zhu W J, Xu J A, Liu S J, Jing F Q 2010 Acta Phys. Sin. 59 8755 (in Chinese) [原鹏飞, 祝文军, 徐济安, 刘绍军, 经福谦 2010 物理学报 59 8755]

    [34]

    Miao R D, Tian M, Huang G Q 2008 Acta Phys. Sin. 57 3709 (in Chinese) [苗仁德, 田苗, 黄桂芹 2008 物理学报 57 3709]

    [35]

    Xin X G, Chen X, Zhou J J, Shi S Q 2011 Acta Phys. Sin. 60 028201 (in Chinese) [忻晓桂, 陈香, 周晶晶, 施思齐 2008 物理学报 60 028201]

    [36]

    Sinko G V, Smirnow N A 2002 J. Phys.: Condens. Matter 14 6989

    [37]

    Anderson O L 1963 J. Phys. Chem. Solids 24 909

    [38]

    Schreiber E, Anderson O L, Soga N 1973 Elastic Constants and Their Measurements (NewYork: McGraw-Hill)

    [39]

    Hill R 1952 Phys. Soc. London 65 350

    [40]

    Deng X H, Lu W, Hu Y M, Gu H S 2009 Physica B 404 1218

    [41]

    Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J, Eriksson O 1998 J. Appl. Phys. 84 4891

    [42]

    Lindemann F R 1910 Z. Phys. 11 609

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出版历程
  • 收稿日期:  2011-11-19
  • 修回日期:  2011-12-26
  • 刊出日期:  2012-07-05

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